REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANVYDWFEE RLEIQAIAED VTSKYVPPHV NIFYCLGGIT LVCFLIQFAT DATA SEQUENCE GFAMTFYYKP TVAEAYSSVQ YIMNEVNFGW LIRSIHRWSA SMMVLMMILH DATA SEQUENCE VFRVYLTGGF KKPRELTWVS GVILAVITVS FGVTGYSLPW DQVGYWAVKI DATA SEQUENCE VSGVPEAIPV VGVLISDLLR GGSSVGQATL TRYYSAHTFV LPWLIAVFML DATA SEQUENCE FHFLMIRKQG ISGPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 A N 2.911 125.753 122.820 0.038 0.000 3.132 2 A HA -0.232 4.089 4.320 0.001 0.000 0.266 2 A C 0.664 178.292 177.584 0.074 0.000 1.216 2 A CA 1.609 53.673 52.037 0.044 0.000 0.985 2 A CB -1.659 17.358 19.000 0.027 0.000 1.102 2 A HN 1.369 nan 8.150 nan 0.000 0.833 3 N N -2.677 116.077 118.700 0.091 0.000 2.531 3 N HA -0.152 4.588 4.740 0.001 0.000 0.279 3 N C 0.542 176.165 175.510 0.188 0.000 1.267 3 N CA 0.888 54.023 53.050 0.142 0.000 0.663 3 N CB -1.170 37.406 38.487 0.147 0.000 0.886 3 N HN 0.817 nan 8.380 nan 0.000 0.544 4 V N 2.861 122.891 119.914 0.193 0.000 2.427 4 V HA -0.224 3.896 4.120 0.001 0.000 0.248 4 V C 1.946 178.295 176.094 0.425 0.000 1.051 4 V CA 2.132 64.578 62.300 0.244 0.000 1.048 4 V CB -0.591 31.352 31.823 0.199 0.000 0.666 4 V HN 0.729 nan 8.190 nan 0.000 0.456 5 Y N 1.371 121.823 120.300 0.255 0.000 2.181 5 Y HA -0.239 4.311 4.550 0.001 0.000 0.288 5 Y C 2.308 178.365 175.900 0.262 0.000 1.146 5 Y CA 2.063 60.317 58.100 0.257 0.000 1.164 5 Y CB -0.206 38.334 38.460 0.135 0.000 0.982 5 Y HN 0.308 nan 8.280 nan 0.000 0.515 6 D N -0.743 119.812 120.400 0.259 0.000 2.219 6 D HA -0.200 4.441 4.640 0.001 0.000 0.205 6 D C 1.653 177.990 176.300 0.061 0.000 0.970 6 D CA 1.097 55.172 54.000 0.125 0.000 0.851 6 D CB -0.690 40.209 40.800 0.165 0.000 0.943 6 D HN 0.575 nan 8.370 nan 0.000 0.488 7 W N 0.491 121.761 121.300 -0.049 0.000 2.353 7 W HA -0.190 4.470 4.660 0.001 0.000 0.319 7 W C 2.001 178.379 176.519 -0.235 0.000 1.207 7 W CA 1.356 58.610 57.345 -0.152 0.000 1.291 7 W CB -0.651 28.689 29.460 -0.200 0.000 1.159 7 W HN -0.144 nan 8.180 nan 0.000 0.478 8 F N 0.897 120.980 119.950 0.222 0.000 2.102 8 F HA -0.239 4.288 4.527 0.001 0.000 0.298 8 F C 2.498 178.163 175.800 -0.226 0.000 1.105 8 F CA 1.995 60.008 58.000 0.022 0.000 1.239 8 F CB -1.167 37.866 39.000 0.055 0.000 0.991 8 F HN -0.059 nan 8.300 nan 0.000 0.474 9 E N 0.892 120.963 120.200 -0.216 0.000 2.097 9 E HA -0.278 4.073 4.350 0.001 0.000 0.196 9 E C 1.972 178.466 176.600 -0.177 0.000 1.000 9 E CA 1.918 58.143 56.400 -0.291 0.000 0.804 9 E CB -0.536 28.909 29.700 -0.425 0.000 0.740 9 E HN 0.465 nan 8.360 nan 0.000 0.454 10 E N -0.278 119.802 120.200 -0.200 0.000 2.150 10 E HA -0.187 4.164 4.350 0.001 0.000 0.193 10 E C 2.015 178.478 176.600 -0.228 0.000 0.985 10 E CA 1.475 57.755 56.400 -0.202 0.000 0.814 10 E CB 0.032 29.592 29.700 -0.233 0.000 0.752 10 E HN 0.458 nan 8.360 nan 0.000 0.466 11 R N -1.007 119.315 120.500 -0.297 0.000 2.221 11 R HA 0.062 4.403 4.340 0.001 0.000 0.195 11 R C 2.027 178.238 176.300 -0.149 0.000 0.956 11 R CA -0.101 55.841 56.100 -0.264 0.000 1.064 11 R CB -0.294 29.759 30.300 -0.412 0.000 1.049 11 R HN 0.024 nan 8.270 nan 0.000 0.534 12 L N 1.985 123.149 121.223 -0.098 0.000 2.313 12 L HA 0.093 4.433 4.340 0.001 0.000 0.214 12 L C 0.127 176.976 176.870 -0.035 0.000 1.119 12 L CA 1.275 56.101 54.840 -0.023 0.000 0.809 12 L CB -0.647 41.448 42.059 0.060 0.000 0.933 12 L HN 0.296 nan 8.230 nan 0.000 0.449 13 E N -0.701 119.462 120.200 -0.061 0.000 2.320 13 E HA -0.258 4.092 4.350 0.001 0.000 0.234 13 E C 1.243 177.828 176.600 -0.025 0.000 1.183 13 E CA 0.132 56.503 56.400 -0.047 0.000 0.713 13 E CB -1.193 28.485 29.700 -0.037 0.000 1.226 13 E HN 0.279 nan 8.360 nan 0.000 0.382 14 I N 0.291 120.840 120.570 -0.036 0.000 2.113 14 I HA -0.367 3.803 4.170 0.001 0.000 0.242 14 I C 2.719 178.861 176.117 0.042 0.000 1.064 14 I CA 2.030 63.331 61.300 0.002 0.000 1.320 14 I CB -1.095 36.897 38.000 -0.015 0.000 1.028 14 I HN 0.436 nan 8.210 nan 0.000 0.406 15 Q N 0.421 120.254 119.800 0.056 0.000 2.133 15 Q HA -0.250 4.090 4.340 0.001 0.000 0.208 15 Q C 2.299 178.321 176.000 0.037 0.000 0.991 15 Q CA 2.513 58.358 55.803 0.069 0.000 0.867 15 Q CB -0.009 28.771 28.738 0.070 0.000 0.911 15 Q HN 0.580 nan 8.270 nan 0.000 0.417 16 A N 0.464 123.295 122.820 0.019 0.000 1.902 16 A HA -0.167 4.153 4.320 0.001 0.000 0.217 16 A C 1.951 179.540 177.584 0.009 0.000 1.181 16 A CA 1.338 53.382 52.037 0.010 0.000 0.623 16 A CB -0.611 18.391 19.000 0.002 0.000 0.818 16 A HN 0.438 nan 8.150 nan 0.000 0.443 17 I N -0.076 120.499 120.570 0.009 0.000 2.226 17 I HA -0.288 3.882 4.170 0.001 0.000 0.245 17 I C 2.951 179.070 176.117 0.005 0.000 1.100 17 I CA 1.149 62.452 61.300 0.005 0.000 1.374 17 I CB -0.380 37.623 38.000 0.006 0.000 1.057 17 I HN 0.341 nan 8.210 nan 0.000 0.413 18 A N 0.418 123.249 122.820 0.017 0.000 1.877 18 A HA -0.233 4.088 4.320 0.001 0.000 0.216 18 A C 2.249 179.833 177.584 -0.001 0.000 1.186 18 A CA 1.793 53.838 52.037 0.013 0.000 0.620 18 A CB -0.665 18.358 19.000 0.038 0.000 0.822 18 A HN 0.417 nan 8.150 nan 0.000 0.443 19 E N -0.446 119.758 120.200 0.008 0.000 2.058 19 E HA -0.238 4.113 4.350 0.001 0.000 0.194 19 E C 1.842 178.439 176.600 -0.004 0.000 0.997 19 E CA 1.271 57.673 56.400 0.004 0.000 0.801 19 E CB -0.164 29.544 29.700 0.013 0.000 0.746 19 E HN 0.689 nan 8.360 nan 0.000 0.450 20 D N 0.185 120.583 120.400 -0.004 0.000 2.117 20 D HA -0.146 4.495 4.640 0.001 0.000 0.197 20 D C 2.011 178.296 176.300 -0.025 0.000 0.987 20 D CA 1.009 55.004 54.000 -0.008 0.000 0.829 20 D CB 0.144 40.941 40.800 -0.006 0.000 0.961 20 D HN 0.031 nan 8.370 nan 0.000 0.460 21 V N 0.897 120.790 119.914 -0.033 0.000 2.307 21 V HA -0.210 3.911 4.120 0.001 0.000 0.245 21 V C 2.583 178.622 176.094 -0.092 0.000 1.045 21 V CA 2.295 64.562 62.300 -0.055 0.000 1.024 21 V CB -0.872 30.923 31.823 -0.048 0.000 0.651 21 V HN 0.443 nan 8.190 nan 0.000 0.449 22 T N -1.945 112.555 114.554 -0.090 0.000 3.215 22 T HA -0.031 4.320 4.350 0.001 0.000 0.254 22 T C 1.522 176.117 174.700 -0.174 0.000 1.149 22 T CA 0.873 62.889 62.100 -0.140 0.000 1.042 22 T CB -0.199 68.614 68.868 -0.092 0.000 0.966 22 T HN 0.549 nan 8.240 nan 0.000 0.534 23 S N -0.218 115.418 115.700 -0.107 0.000 2.556 23 S HA 0.250 4.720 4.470 0.001 0.000 0.216 23 S C 0.598 175.182 174.600 -0.026 0.000 0.970 23 S CA -0.650 57.537 58.200 -0.023 0.000 0.912 23 S CB -0.054 63.167 63.200 0.035 0.000 0.790 23 S HN 0.227 nan 8.310 nan 0.000 0.504 24 K N 1.194 121.487 120.400 -0.178 0.000 2.098 24 K HA 0.501 4.822 4.320 0.001 0.000 0.258 24 K C -1.478 174.909 176.600 -0.355 0.000 0.973 24 K CA -0.344 55.876 56.287 -0.111 0.000 0.898 24 K CB 0.884 33.338 32.500 -0.077 0.000 1.057 24 K HN 0.323 nan 8.250 nan 0.000 0.447 25 Y N -1.169 119.117 120.300 -0.024 0.000 2.534 25 Y HA 0.291 4.841 4.550 0.001 0.000 0.345 25 Y C -0.509 175.365 175.900 -0.044 0.000 1.031 25 Y CA -1.071 57.011 58.100 -0.030 0.000 1.022 25 Y CB 2.111 40.557 38.460 -0.023 0.000 1.292 25 Y HN 0.220 nan 8.280 nan 0.000 0.459 26 V N 5.783 125.750 119.914 0.088 0.000 2.347 26 V HA 0.604 4.724 4.120 0.001 0.000 0.280 26 V C -2.272 173.808 176.094 -0.024 0.000 1.021 26 V CA -2.034 60.260 62.300 -0.010 0.000 0.847 26 V CB 0.745 32.530 31.823 -0.063 0.000 0.990 26 V HN 0.665 nan 8.190 nan 0.000 0.444 27 P HA 0.376 nan 4.420 nan 0.000 0.272 27 P C -2.366 174.866 177.300 -0.113 0.000 1.230 27 P CA -1.536 61.538 63.100 -0.045 0.000 0.788 27 P CB 0.243 31.967 31.700 0.039 0.000 0.949 28 P HA -0.181 nan 4.420 nan 0.000 0.218 28 P C 1.366 178.646 177.300 -0.033 0.000 1.148 28 P CA 1.453 64.544 63.100 -0.015 0.000 0.822 28 P CB -0.437 31.282 31.700 0.031 0.000 0.784 29 H N -1.772 117.245 119.070 -0.089 0.000 2.559 29 H HA 0.068 4.624 4.556 0.001 0.000 0.273 29 H C 0.011 175.207 175.328 -0.220 0.000 1.000 29 H CA 0.301 56.295 56.048 -0.090 0.000 1.195 29 H CB -0.864 28.864 29.762 -0.057 0.000 1.368 29 H HN -0.054 nan 8.280 nan 0.000 0.592 30 V N 5.069 124.546 119.914 -0.728 0.000 2.372 30 V HA 0.041 4.162 4.120 0.001 0.000 0.261 30 V C 0.563 176.436 176.094 -0.368 0.000 1.055 30 V CA -0.440 61.271 62.300 -0.982 0.000 0.930 30 V CB 0.279 31.594 31.823 -0.846 0.000 1.031 30 V HN 0.586 nan 8.190 nan 0.000 0.479 31 N N 4.792 123.451 118.700 -0.068 0.000 2.643 31 N HA 0.347 5.088 4.740 0.001 0.000 0.305 31 N C 1.382 176.969 175.510 0.128 0.000 1.283 31 N CA -0.892 52.215 53.050 0.096 0.000 0.946 31 N CB 1.894 40.504 38.487 0.205 0.000 1.149 31 N HN 0.388 nan 8.380 nan 0.000 0.600 32 I N -0.645 119.877 120.570 -0.079 0.000 2.335 32 I HA -0.258 3.912 4.170 0.001 0.000 0.251 32 I C 1.238 177.262 176.117 -0.155 0.000 1.129 32 I CA 1.367 62.546 61.300 -0.201 0.000 1.402 32 I CB -0.140 37.625 38.000 -0.391 0.000 1.069 32 I HN 0.386 nan 8.210 nan 0.000 0.424 33 F N -0.686 119.374 119.950 0.184 0.000 2.451 33 F HA -0.131 4.397 4.527 0.001 0.000 0.299 33 F C 1.626 177.476 175.800 0.085 0.000 1.101 33 F CA 0.774 58.849 58.000 0.125 0.000 1.436 33 F CB -0.923 38.133 39.000 0.092 0.000 1.074 33 F HN 0.085 nan 8.300 nan 0.000 0.553 34 Y N -1.896 118.525 120.300 0.201 0.000 2.578 34 Y HA -0.057 4.494 4.550 0.001 0.000 0.297 34 Y C 1.986 177.945 175.900 0.099 0.000 1.176 34 Y CA -0.002 58.189 58.100 0.152 0.000 1.315 34 Y CB -0.535 37.974 38.460 0.081 0.000 1.031 34 Y HN 0.088 nan 8.280 nan 0.000 0.524 35 C N -1.109 118.297 119.300 0.178 0.000 2.563 35 C HA -0.019 4.441 4.460 0.001 0.000 0.268 35 C C 2.404 177.437 174.990 0.072 0.000 1.365 35 C CA -0.170 58.900 59.018 0.086 0.000 1.754 35 C CB -0.941 26.820 27.740 0.035 0.000 1.932 35 C HN 0.458 nan 8.230 nan 0.000 0.536 36 L N 1.856 123.154 121.223 0.126 0.000 2.079 36 L HA -0.029 4.311 4.340 0.001 0.000 0.210 36 L C 2.589 179.459 176.870 0.000 0.000 1.081 36 L CA 2.178 57.087 54.840 0.114 0.000 0.752 36 L CB -1.729 40.456 42.059 0.211 0.000 0.896 36 L HN 0.422 nan 8.230 nan 0.000 0.433 37 G N -1.156 107.589 108.800 -0.091 0.000 2.404 37 G HA2 -0.167 3.793 3.960 0.001 0.000 0.215 37 G HA3 -0.167 3.793 3.960 0.001 0.000 0.215 37 G C 1.642 176.425 174.900 -0.196 0.000 1.174 37 G CA 0.664 45.470 45.100 -0.489 0.000 0.780 37 G HN 0.500 nan 8.290 nan 0.000 0.537 38 G N 0.934 109.673 108.800 -0.100 0.000 2.422 38 G HA2 -0.142 3.818 3.960 0.001 0.000 0.218 38 G HA3 -0.142 3.818 3.960 0.001 0.000 0.218 38 G C 1.765 176.633 174.900 -0.053 0.000 1.146 38 G CA 0.789 45.836 45.100 -0.089 0.000 0.769 38 G HN 0.448 nan 8.290 nan 0.000 0.547 39 I N 0.860 121.410 120.570 -0.033 0.000 2.252 39 I HA -0.148 4.023 4.170 0.001 0.000 0.245 39 I C 2.984 179.094 176.117 -0.010 0.000 1.102 39 I CA 1.378 62.669 61.300 -0.014 0.000 1.385 39 I CB -0.530 37.472 38.000 0.003 0.000 1.064 39 I HN 0.069 nan 8.210 nan 0.000 0.414 40 T N 1.443 115.978 114.554 -0.032 0.000 2.665 40 T HA -0.237 4.114 4.350 0.001 0.000 0.268 40 T C 1.881 176.596 174.700 0.026 0.000 1.035 40 T CA 1.671 63.756 62.100 -0.024 0.000 1.151 40 T CB -0.459 68.358 68.868 -0.085 0.000 0.862 40 T HN 0.196 nan 8.240 nan 0.000 0.438 41 L N 1.406 122.648 121.223 0.032 0.000 1.989 41 L HA -0.089 4.251 4.340 0.001 0.000 0.211 41 L C 2.498 179.431 176.870 0.106 0.000 1.071 41 L CA 1.558 56.462 54.840 0.106 0.000 0.749 41 L CB -0.952 41.155 42.059 0.079 0.000 0.890 41 L HN 0.095 nan 8.230 nan 0.000 0.431 42 V N -0.827 119.109 119.914 0.036 0.000 2.278 42 V HA -0.437 3.684 4.120 0.001 0.000 0.251 42 V C 2.688 178.795 176.094 0.021 0.000 1.062 42 V CA 2.138 64.448 62.300 0.017 0.000 1.038 42 V CB -0.980 30.839 31.823 -0.007 0.000 0.646 42 V HN 0.701 nan 8.190 nan 0.000 0.447 43 C N -0.761 118.556 119.300 0.027 0.000 2.413 43 C HA -0.203 4.257 4.460 0.001 0.000 0.276 43 C C 2.550 177.541 174.990 0.002 0.000 1.248 43 C CA 1.422 60.448 59.018 0.012 0.000 1.742 43 C CB -1.279 26.471 27.740 0.017 0.000 2.017 43 C HN 0.691 nan 8.230 nan 0.000 0.481 44 F N 1.173 121.074 119.950 -0.081 0.000 2.186 44 F HA -0.050 4.478 4.527 0.001 0.000 0.299 44 F C 2.069 177.841 175.800 -0.046 0.000 1.090 44 F CA 1.407 59.341 58.000 -0.110 0.000 1.307 44 F CB -0.432 38.501 39.000 -0.112 0.000 1.019 44 F HN 0.113 nan 8.300 nan 0.000 0.489 45 L N 0.013 121.206 121.223 -0.050 0.000 2.046 45 L HA -0.246 4.094 4.340 0.001 0.000 0.208 45 L C 2.493 179.289 176.870 -0.122 0.000 1.077 45 L CA 1.494 56.266 54.840 -0.114 0.000 0.747 45 L CB -0.752 41.294 42.059 -0.021 0.000 0.896 45 L HN 0.174 nan 8.230 nan 0.000 0.432 46 I N -0.713 119.804 120.570 -0.089 0.000 2.208 46 I HA -0.317 3.853 4.170 0.001 0.000 0.245 46 I C 2.765 178.827 176.117 -0.092 0.000 1.097 46 I CA 1.071 62.332 61.300 -0.065 0.000 1.363 46 I CB -0.315 37.660 38.000 -0.043 0.000 1.051 46 I HN 0.370 nan 8.210 nan 0.000 0.413 47 Q N 0.067 119.733 119.800 -0.223 0.000 2.030 47 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 47 Q C 2.193 178.063 176.000 -0.217 0.000 0.986 47 Q CA 1.872 57.500 55.803 -0.293 0.000 0.843 47 Q CB -0.839 27.588 28.738 -0.519 0.000 0.904 47 Q HN 0.467 nan 8.270 nan 0.000 0.420 48 F N 1.085 120.668 119.950 -0.611 0.000 2.065 48 F HA -0.297 4.230 4.527 0.001 0.000 0.298 48 F C 2.208 177.925 175.800 -0.137 0.000 1.112 48 F CA 1.715 59.444 58.000 -0.452 0.000 1.212 48 F CB -0.328 38.347 39.000 -0.541 0.000 0.975 48 F HN 0.098 nan 8.300 nan 0.000 0.476 49 A N -0.153 122.755 122.820 0.147 0.000 1.835 49 A HA -0.251 4.069 4.320 0.001 0.000 0.215 49 A C 2.252 179.895 177.584 0.099 0.000 1.199 49 A CA 2.930 55.067 52.037 0.168 0.000 0.615 49 A CB -1.688 17.371 19.000 0.098 0.000 0.838 49 A HN 0.517 nan 8.150 nan 0.000 0.444 50 T N -2.522 112.068 114.554 0.060 0.000 2.833 50 T HA 0.027 4.377 4.350 0.001 0.000 0.269 50 T C 1.863 176.536 174.700 -0.045 0.000 1.054 50 T CA 1.681 63.802 62.100 0.034 0.000 1.135 50 T CB -0.930 68.007 68.868 0.115 0.000 0.869 50 T HN 0.490 nan 8.240 nan 0.000 0.466 51 G N 0.791 109.590 108.800 -0.002 0.000 2.421 51 G HA2 -0.100 3.860 3.960 0.001 0.000 0.216 51 G HA3 -0.100 3.860 3.960 0.001 0.000 0.216 51 G C 1.235 176.076 174.900 -0.099 0.000 1.171 51 G CA 0.754 45.757 45.100 -0.162 0.000 0.775 51 G HN 0.502 nan 8.290 nan 0.000 0.543 52 F N 2.817 122.626 119.950 -0.236 0.000 2.065 52 F HA -0.052 4.476 4.527 0.001 0.000 0.298 52 F C 2.726 178.466 175.800 -0.101 0.000 1.112 52 F CA 1.439 59.315 58.000 -0.207 0.000 1.212 52 F CB -0.801 38.030 39.000 -0.281 0.000 0.975 52 F HN 0.247 nan 8.300 nan 0.000 0.476 53 A N 1.055 123.511 122.820 -0.607 0.000 1.927 53 A HA -0.275 4.045 4.320 0.001 0.000 0.220 53 A C 2.384 179.805 177.584 -0.272 0.000 1.185 53 A CA 2.434 54.094 52.037 -0.629 0.000 0.639 53 A CB -0.985 17.836 19.000 -0.298 0.000 0.820 53 A HN 0.596 nan 8.150 nan 0.000 0.451 54 M N -0.239 119.286 119.600 -0.126 0.000 2.394 54 M HA -0.093 4.387 4.480 0.001 0.000 0.264 54 M C 2.190 178.595 176.300 0.175 0.000 1.073 54 M CA 1.635 56.960 55.300 0.042 0.000 1.111 54 M CB -0.658 31.909 32.600 -0.056 0.000 1.401 54 M HN 0.726 nan 8.290 nan 0.000 0.448 55 T N -1.894 112.750 114.554 0.151 0.000 3.051 55 T HA -0.099 4.251 4.350 0.001 0.000 0.269 55 T C 1.164 176.025 174.700 0.268 0.000 1.127 55 T CA 0.746 63.023 62.100 0.295 0.000 1.107 55 T CB -0.506 68.560 68.868 0.330 0.000 0.898 55 T HN 0.170 nan 8.240 nan 0.000 0.517 56 F N 0.351 120.221 119.950 -0.133 0.000 2.811 56 F HA 0.360 4.887 4.527 0.001 0.000 0.301 56 F C 0.909 176.389 175.800 -0.534 0.000 1.151 56 F CA -0.835 56.961 58.000 -0.340 0.000 1.412 56 F CB -0.119 38.584 39.000 -0.494 0.000 1.113 56 F HN 0.261 nan 8.300 nan 0.000 0.579 57 Y N -4.254 116.152 120.300 0.177 0.000 2.450 57 Y HA 0.106 4.657 4.550 0.001 0.000 0.279 57 Y C 0.239 176.201 175.900 0.103 0.000 1.106 57 Y CA -0.889 57.297 58.100 0.143 0.000 1.143 57 Y CB -0.170 38.419 38.460 0.214 0.000 1.328 57 Y HN -0.215 nan 8.280 nan 0.000 0.553 58 Y N 4.082 124.478 120.300 0.160 0.000 2.411 58 Y HA 0.321 4.871 4.550 0.001 0.000 0.333 58 Y C -0.382 175.472 175.900 -0.078 0.000 1.186 58 Y CA -0.350 57.776 58.100 0.045 0.000 1.381 58 Y CB 0.496 38.985 38.460 0.049 0.000 1.273 58 Y HN -0.116 nan 8.280 nan 0.000 0.546 59 K N 7.984 127.701 120.400 -1.138 0.000 2.579 59 K HA 0.247 4.567 4.320 0.001 0.000 0.250 59 K C -2.762 173.150 176.600 -1.147 0.000 0.952 59 K CA -1.903 53.863 56.287 -0.869 0.000 0.857 59 K CB 1.863 34.081 32.500 -0.469 0.000 1.123 59 K HN 0.425 nan 8.250 nan 0.000 0.433 60 P HA 0.021 nan 4.420 nan 0.000 0.225 60 P C -0.800 176.245 177.300 -0.425 0.000 1.768 60 P CA 0.015 62.722 63.100 -0.654 0.000 0.943 60 P CB 0.072 31.374 31.700 -0.663 0.000 1.936 61 T N -0.055 114.237 114.554 -0.436 0.000 2.916 61 T HA 0.168 4.519 4.350 0.001 0.000 0.298 61 T C 1.289 175.769 174.700 -0.366 0.000 1.031 61 T CA -0.454 61.436 62.100 -0.349 0.000 0.993 61 T CB 2.025 70.732 68.868 -0.268 0.000 1.045 61 T HN -0.080 nan 8.240 nan 0.000 0.454 62 V N 2.458 122.131 119.914 -0.401 0.000 2.469 62 V HA -0.034 4.087 4.120 0.001 0.000 0.251 62 V C 2.358 178.367 176.094 -0.142 0.000 1.064 62 V CA 2.136 64.200 62.300 -0.394 0.000 1.066 62 V CB -1.161 30.481 31.823 -0.301 0.000 0.667 62 V HN 0.910 nan 8.190 nan 0.000 0.461 63 A N -0.222 122.523 122.820 -0.125 0.000 1.969 63 A HA -0.113 4.208 4.320 0.001 0.000 0.218 63 A C 2.065 179.613 177.584 -0.061 0.000 1.169 63 A CA 2.004 53.998 52.037 -0.072 0.000 0.635 63 A CB -0.401 18.552 19.000 -0.078 0.000 0.810 63 A HN 0.648 nan 8.150 nan 0.000 0.445 64 E N -1.755 118.375 120.200 -0.117 0.000 2.485 64 E HA 0.402 4.752 4.350 0.001 0.000 0.213 64 E C 1.891 178.411 176.600 -0.133 0.000 0.923 64 E CA 0.527 56.853 56.400 -0.124 0.000 1.054 64 E CB 0.127 29.717 29.700 -0.184 0.000 1.077 64 E HN 0.450 nan 8.360 nan 0.000 0.509 65 A N 0.526 123.255 122.820 -0.152 0.000 1.849 65 A HA -0.272 4.048 4.320 0.001 0.000 0.217 65 A C 2.026 179.688 177.584 0.131 0.000 1.202 65 A CA 1.849 53.822 52.037 -0.106 0.000 0.629 65 A CB -1.111 17.892 19.000 0.005 0.000 0.834 65 A HN 0.446 nan 8.150 nan 0.000 0.447 66 Y N 1.833 122.204 120.300 0.119 0.000 2.081 66 Y HA -0.300 4.250 4.550 0.001 0.000 0.280 66 Y C 2.981 178.939 175.900 0.097 0.000 1.163 66 Y CA 2.734 60.916 58.100 0.137 0.000 1.135 66 Y CB -0.360 38.179 38.460 0.131 0.000 0.970 66 Y HN 0.439 nan 8.280 nan 0.000 0.498 67 S N -1.086 114.718 115.700 0.173 0.000 2.453 67 S HA -0.136 4.334 4.470 0.001 0.000 0.231 67 S C 2.043 176.670 174.600 0.043 0.000 1.005 67 S CA 0.821 59.074 58.200 0.087 0.000 0.949 67 S CB -0.965 62.309 63.200 0.123 0.000 0.774 67 S HN 0.585 nan 8.310 nan 0.000 0.510 68 S N 1.501 117.216 115.700 0.024 0.000 2.406 68 S HA 0.002 4.472 4.470 0.001 0.000 0.228 68 S C 1.769 176.455 174.600 0.144 0.000 1.020 68 S CA 0.822 59.064 58.200 0.070 0.000 0.965 68 S CB -0.895 62.288 63.200 -0.028 0.000 0.798 68 S HN 0.361 nan 8.310 nan 0.000 0.488 69 V N 2.093 122.058 119.914 0.085 0.000 2.307 69 V HA -0.145 3.976 4.120 0.001 0.000 0.245 69 V C 3.058 179.133 176.094 -0.032 0.000 1.045 69 V CA 1.768 64.093 62.300 0.041 0.000 1.024 69 V CB -0.845 30.967 31.823 -0.018 0.000 0.651 69 V HN 0.457 nan 8.190 nan 0.000 0.449 70 Q N -0.741 118.991 119.800 -0.113 0.000 2.077 70 Q HA -0.271 4.070 4.340 0.001 0.000 0.206 70 Q C 2.160 178.177 176.000 0.028 0.000 0.989 70 Q CA 2.301 58.060 55.803 -0.073 0.000 0.853 70 Q CB -0.667 28.031 28.738 -0.066 0.000 0.907 70 Q HN 0.759 nan 8.270 nan 0.000 0.418 71 Y N 1.086 121.355 120.300 -0.053 0.000 2.165 71 Y HA -0.219 4.331 4.550 0.001 0.000 0.286 71 Y C 2.172 178.021 175.900 -0.085 0.000 1.155 71 Y CA 1.347 59.416 58.100 -0.051 0.000 1.164 71 Y CB -0.368 38.075 38.460 -0.029 0.000 0.978 71 Y HN 0.034 nan 8.280 nan 0.000 0.513 72 I N -0.957 119.605 120.570 -0.013 0.000 2.226 72 I HA -0.363 3.807 4.170 0.001 0.000 0.245 72 I C 2.206 178.264 176.117 -0.098 0.000 1.100 72 I CA 1.159 62.389 61.300 -0.116 0.000 1.374 72 I CB -0.356 37.646 38.000 0.004 0.000 1.057 72 I HN 0.261 nan 8.210 nan 0.000 0.413 73 M N 0.117 119.699 119.600 -0.030 0.000 2.123 73 M HA -0.115 4.365 4.480 0.001 0.000 0.263 73 M C 1.911 178.219 176.300 0.015 0.000 1.069 73 M CA 1.722 57.045 55.300 0.039 0.000 1.133 73 M CB -1.361 31.257 32.600 0.030 0.000 1.356 73 M HN 0.267 nan 8.290 nan 0.000 0.415 74 N N -0.199 118.461 118.700 -0.066 0.000 2.387 74 N HA -0.045 4.695 4.740 0.001 0.000 0.176 74 N C 1.608 177.020 175.510 -0.163 0.000 1.022 74 N CA 0.876 53.871 53.050 -0.091 0.000 0.883 74 N CB 0.100 38.548 38.487 -0.066 0.000 1.019 74 N HN 0.335 nan 8.380 nan 0.000 0.435 75 E N 0.388 120.396 120.200 -0.320 0.000 2.256 75 E HA 0.154 4.504 4.350 0.001 0.000 0.198 75 E C 0.309 176.626 176.600 -0.471 0.000 0.908 75 E CA 0.038 56.171 56.400 -0.444 0.000 0.915 75 E CB 0.204 29.465 29.700 -0.732 0.000 0.890 75 E HN -0.067 nan 8.360 nan 0.000 0.484 76 V N 3.837 123.393 119.914 -0.598 0.000 2.585 76 V HA -0.045 4.075 4.120 0.001 0.000 0.296 76 V C 0.137 176.082 176.094 -0.249 0.000 1.035 76 V CA -0.070 61.928 62.300 -0.502 0.000 1.084 76 V CB -0.317 31.096 31.823 -0.685 0.000 0.953 76 V HN 0.173 nan 8.190 nan 0.000 0.483 77 N N 5.453 124.059 118.700 -0.156 0.000 2.411 77 N HA 0.189 4.930 4.740 0.001 0.000 0.265 77 N C 0.066 175.581 175.510 0.009 0.000 1.266 77 N CA -0.068 52.916 53.050 -0.110 0.000 0.889 77 N CB -0.257 38.252 38.487 0.037 0.000 1.069 77 N HN 0.680 nan 8.380 nan 0.000 0.476 78 F N -0.861 119.041 119.950 -0.081 0.000 2.973 78 F HA -0.278 4.249 4.527 0.001 0.000 0.299 78 F C 1.952 177.424 175.800 -0.547 0.000 0.737 78 F CA 0.493 58.247 58.000 -0.411 0.000 1.151 78 F CB -1.809 36.999 39.000 -0.320 0.000 1.440 78 F HN 0.678 nan 8.300 nan 0.000 0.367 79 G N 1.365 110.057 108.800 -0.180 0.000 2.553 79 G HA2 -0.334 3.626 3.960 0.001 0.000 0.218 79 G HA3 -0.334 3.626 3.960 0.001 0.000 0.218 79 G C 1.353 176.168 174.900 -0.140 0.000 1.195 79 G CA 1.334 46.342 45.100 -0.153 0.000 0.779 79 G HN 0.730 nan 8.290 nan 0.000 0.577 80 W N 0.654 121.935 121.300 -0.032 0.000 2.305 80 W HA -0.112 4.549 4.660 0.001 0.000 0.308 80 W C 1.930 178.483 176.519 0.056 0.000 1.226 80 W CA 0.940 58.286 57.345 0.001 0.000 1.253 80 W CB -1.393 28.056 29.460 -0.019 0.000 1.146 80 W HN 0.215 nan 8.180 nan 0.000 0.507 81 L N 0.619 121.139 121.223 -1.171 0.000 1.976 81 L HA -0.245 4.095 4.340 0.001 0.000 0.209 81 L C 2.820 179.499 176.870 -0.318 0.000 1.071 81 L CA 1.650 55.945 54.840 -0.909 0.000 0.746 81 L CB -0.832 40.552 42.059 -1.125 0.000 0.890 81 L HN -0.172 nan 8.230 nan 0.000 0.432 82 I N 0.066 120.472 120.570 -0.273 0.000 2.113 82 I HA -0.379 3.791 4.170 0.001 0.000 0.242 82 I C 2.704 178.804 176.117 -0.028 0.000 1.064 82 I CA 1.662 62.889 61.300 -0.122 0.000 1.320 82 I CB -1.374 36.560 38.000 -0.109 0.000 1.028 82 I HN 0.391 nan 8.210 nan 0.000 0.406 83 R N 0.506 120.995 120.500 -0.017 0.000 2.081 83 R HA -0.119 4.221 4.340 0.001 0.000 0.235 83 R C 2.466 178.836 176.300 0.118 0.000 1.131 83 R CA 1.799 57.929 56.100 0.050 0.000 0.960 83 R CB 0.014 30.338 30.300 0.040 0.000 0.856 83 R HN 0.286 nan 8.270 nan 0.000 0.436 84 S N 0.595 116.375 115.700 0.133 0.000 2.383 84 S HA -0.093 4.377 4.470 0.001 0.000 0.227 84 S C 1.871 176.627 174.600 0.260 0.000 1.026 84 S CA 1.163 59.493 58.200 0.218 0.000 0.981 84 S CB -0.162 63.222 63.200 0.306 0.000 0.818 84 S HN 0.284 nan 8.310 nan 0.000 0.472 85 I N 0.814 121.489 120.570 0.175 0.000 2.163 85 I HA -0.252 3.919 4.170 0.001 0.000 0.243 85 I C 2.482 178.700 176.117 0.168 0.000 1.085 85 I CA 1.654 63.049 61.300 0.157 0.000 1.347 85 I CB -0.355 37.681 38.000 0.059 0.000 1.044 85 I HN 0.323 nan 8.210 nan 0.000 0.408 86 H N 0.615 119.717 119.070 0.053 0.000 2.387 86 H HA -0.143 4.414 4.556 0.001 0.000 0.299 86 H C 2.415 177.776 175.328 0.056 0.000 1.099 86 H CA 1.580 57.650 56.048 0.036 0.000 1.315 86 H CB 0.105 29.878 29.762 0.018 0.000 1.380 86 H HN -0.000 nan 8.280 nan 0.000 0.513 87 R N -0.502 120.088 120.500 0.150 0.000 2.073 87 R HA -0.158 4.183 4.340 0.001 0.000 0.234 87 R C 2.037 178.318 176.300 -0.032 0.000 1.134 87 R CA 1.818 57.935 56.100 0.029 0.000 0.952 87 R CB -0.771 29.506 30.300 -0.038 0.000 0.850 87 R HN 0.466 nan 8.270 nan 0.000 0.433 88 W N -0.140 121.180 121.300 0.034 0.000 2.409 88 W HA -0.058 4.602 4.660 0.001 0.000 0.299 88 W C 2.698 179.211 176.519 -0.011 0.000 1.203 88 W CA 1.075 58.434 57.345 0.022 0.000 1.298 88 W CB -0.339 29.139 29.460 0.031 0.000 1.127 88 W HN 0.079 nan 8.180 nan 0.000 0.528 89 S N -0.116 115.704 115.700 0.199 0.000 2.423 89 S HA -0.113 4.357 4.470 0.001 0.000 0.231 89 S C 1.914 176.507 174.600 -0.013 0.000 1.014 89 S CA 1.237 59.479 58.200 0.070 0.000 0.965 89 S CB -0.480 62.720 63.200 -0.000 0.000 0.785 89 S HN 0.173 nan 8.310 nan 0.000 0.495 90 A N 0.573 123.349 122.820 -0.073 0.000 1.883 90 A HA -0.058 4.262 4.320 0.001 0.000 0.217 90 A C 2.437 180.015 177.584 -0.011 0.000 1.186 90 A CA 2.163 54.148 52.037 -0.088 0.000 0.624 90 A CB -1.165 17.783 19.000 -0.085 0.000 0.822 90 A HN 0.532 nan 8.150 nan 0.000 0.444 91 S N -0.899 114.816 115.700 0.024 0.000 2.357 91 S HA -0.089 4.381 4.470 0.001 0.000 0.221 91 S C 2.101 176.753 174.600 0.087 0.000 1.031 91 S CA 1.496 59.724 58.200 0.047 0.000 0.982 91 S CB -0.297 62.925 63.200 0.038 0.000 0.853 91 S HN 0.459 nan 8.310 nan 0.000 0.458 92 M N 0.829 120.510 119.600 0.135 0.000 2.108 92 M HA -0.073 4.407 4.480 0.001 0.000 0.261 92 M C 2.177 178.506 176.300 0.049 0.000 1.066 92 M CA 1.397 56.761 55.300 0.106 0.000 1.107 92 M CB -1.302 31.365 32.600 0.113 0.000 1.356 92 M HN 0.386 nan 8.290 nan 0.000 0.406 93 M N -0.017 119.599 119.600 0.027 0.000 2.073 93 M HA -0.216 4.265 4.480 0.001 0.000 0.258 93 M C 2.002 178.299 176.300 -0.004 0.000 1.070 93 M CA 1.778 57.082 55.300 0.007 0.000 1.103 93 M CB -0.109 32.488 32.600 -0.005 0.000 1.321 93 M HN 0.079 nan 8.290 nan 0.000 0.405 94 V N 0.508 120.419 119.914 -0.006 0.000 2.407 94 V HA -0.297 3.824 4.120 0.001 0.000 0.248 94 V C 2.377 178.451 176.094 -0.033 0.000 1.055 94 V CA 1.558 63.844 62.300 -0.023 0.000 1.049 94 V CB -0.843 30.967 31.823 -0.021 0.000 0.662 94 V HN 0.552 nan 8.190 nan 0.000 0.455 95 L N -0.696 120.524 121.223 -0.006 0.000 1.976 95 L HA -0.182 4.159 4.340 0.001 0.000 0.209 95 L C 2.647 179.500 176.870 -0.027 0.000 1.071 95 L CA 1.915 56.750 54.840 -0.008 0.000 0.746 95 L CB -0.294 41.789 42.059 0.040 0.000 0.890 95 L HN 0.278 nan 8.230 nan 0.000 0.432 96 M N -0.999 118.603 119.600 0.003 0.000 2.108 96 M HA -0.319 4.161 4.480 0.001 0.000 0.261 96 M C 2.201 178.504 176.300 0.005 0.000 1.066 96 M CA 1.818 57.127 55.300 0.014 0.000 1.107 96 M CB -1.190 31.423 32.600 0.021 0.000 1.356 96 M HN 0.413 nan 8.290 nan 0.000 0.406 97 M N 0.086 119.674 119.600 -0.019 0.000 2.108 97 M HA -0.216 4.264 4.480 0.001 0.000 0.261 97 M C 2.039 178.298 176.300 -0.068 0.000 1.066 97 M CA 1.701 56.995 55.300 -0.009 0.000 1.107 97 M CB -0.134 32.438 32.600 -0.046 0.000 1.356 97 M HN 0.142 nan 8.290 nan 0.000 0.406 98 I N 0.379 120.838 120.570 -0.185 0.000 2.179 98 I HA -0.348 3.823 4.170 0.001 0.000 0.242 98 I C 2.245 177.965 176.117 -0.662 0.000 1.088 98 I CA 1.230 62.270 61.300 -0.434 0.000 1.357 98 I CB -0.470 37.273 38.000 -0.429 0.000 1.051 98 I HN 0.366 nan 8.210 nan 0.000 0.409 99 L N -0.166 120.843 121.223 -0.357 0.000 2.042 99 L HA -0.284 4.057 4.340 0.001 0.000 0.210 99 L C 2.751 179.634 176.870 0.021 0.000 1.076 99 L CA 1.678 56.432 54.840 -0.143 0.000 0.749 99 L CB -1.093 40.998 42.059 0.054 0.000 0.893 99 L HN 0.372 nan 8.230 nan 0.000 0.432 100 H N 0.158 119.197 119.070 -0.052 0.000 2.290 100 H HA -0.163 4.393 4.556 0.001 0.000 0.298 100 H C 2.104 177.453 175.328 0.036 0.000 1.087 100 H CA 2.155 58.210 56.048 0.012 0.000 1.291 100 H CB -0.300 29.467 29.762 0.008 0.000 1.369 100 H HN -0.009 nan 8.280 nan 0.000 0.492 101 V N 0.563 120.388 119.914 -0.149 0.000 2.287 101 V HA -0.290 3.831 4.120 0.001 0.000 0.248 101 V C 2.442 178.633 176.094 0.163 0.000 1.053 101 V CA 2.101 64.328 62.300 -0.122 0.000 1.027 101 V CB -0.983 30.730 31.823 -0.183 0.000 0.646 101 V HN 0.437 nan 8.190 nan 0.000 0.447 102 F N 0.535 120.514 119.950 0.048 0.000 2.043 102 F HA -0.332 4.196 4.527 0.001 0.000 0.297 102 F C 2.819 178.660 175.800 0.068 0.000 1.121 102 F CA 1.922 59.965 58.000 0.071 0.000 1.199 102 F CB -0.431 38.582 39.000 0.022 0.000 0.968 102 F HN 0.155 nan 8.300 nan 0.000 0.478 103 R N 1.284 121.906 120.500 0.203 0.000 2.083 103 R HA -0.147 4.193 4.340 0.001 0.000 0.237 103 R C 1.714 178.033 176.300 0.031 0.000 1.137 103 R CA 2.005 58.130 56.100 0.042 0.000 0.951 103 R CB -1.407 28.890 30.300 -0.005 0.000 0.851 103 R HN 0.159 nan 8.270 nan 0.000 0.434 104 V N 0.340 120.284 119.914 0.050 0.000 2.255 104 V HA -0.260 3.860 4.120 0.001 0.000 0.247 104 V C 2.198 178.520 176.094 0.380 0.000 1.051 104 V CA 2.182 64.589 62.300 0.179 0.000 1.018 104 V CB -0.849 31.107 31.823 0.222 0.000 0.641 104 V HN 0.432 nan 8.190 nan 0.000 0.445 105 Y N 0.370 120.888 120.300 0.364 0.000 2.200 105 Y HA -0.082 4.468 4.550 0.001 0.000 0.290 105 Y C 1.894 177.956 175.900 0.270 0.000 1.137 105 Y CA 1.476 59.807 58.100 0.384 0.000 1.163 105 Y CB -0.051 38.580 38.460 0.286 0.000 0.988 105 Y HN 0.153 nan 8.280 nan 0.000 0.518 106 L N -0.183 121.160 121.223 0.200 0.000 2.715 106 L HA 0.055 4.396 4.340 0.001 0.000 0.238 106 L C 1.000 177.868 176.870 -0.004 0.000 1.212 106 L CA 0.667 55.538 54.840 0.051 0.000 1.017 106 L CB -0.237 41.865 42.059 0.072 0.000 1.269 106 L HN 0.175 nan 8.230 nan 0.000 0.452 107 T N -1.442 113.106 114.554 -0.010 0.000 3.130 107 T HA 0.169 4.519 4.350 0.001 0.000 0.288 107 T C 1.273 175.934 174.700 -0.064 0.000 0.936 107 T CA 0.552 62.661 62.100 0.015 0.000 0.897 107 T CB 0.508 69.410 68.868 0.057 0.000 1.178 107 T HN 0.455 nan 8.240 nan 0.000 0.543 108 G N 0.997 109.677 108.800 -0.200 0.000 2.180 108 G HA2 -0.270 3.691 3.960 0.001 0.000 0.263 108 G HA3 -0.270 3.691 3.960 0.001 0.000 0.263 108 G C 1.059 175.620 174.900 -0.565 0.000 0.989 108 G CA 0.458 45.252 45.100 -0.510 0.000 0.692 108 G HN 0.729 nan 8.290 nan 0.000 0.526 109 G N 0.247 108.931 108.800 -0.193 0.000 2.708 109 G HA2 0.247 4.208 3.960 0.001 0.000 0.210 109 G HA3 0.247 4.208 3.960 0.001 0.000 0.210 109 G C 1.047 175.952 174.900 0.009 0.000 1.141 109 G CA 1.009 46.087 45.100 -0.038 0.000 0.788 109 G HN 1.085 nan 8.290 nan 0.000 0.531 110 F N -0.548 119.388 119.950 -0.023 0.000 2.660 110 F HA 0.560 5.087 4.527 0.001 0.000 0.302 110 F C 0.657 176.406 175.800 -0.086 0.000 1.103 110 F CA -1.278 56.704 58.000 -0.031 0.000 1.340 110 F CB 0.089 38.877 39.000 -0.354 0.000 1.048 110 F HN -0.174 nan 8.300 nan 0.000 0.551 111 K N 0.957 121.163 120.400 -0.323 0.000 2.139 111 K HA 0.222 4.543 4.320 0.001 0.000 0.243 111 K C 0.869 177.413 176.600 -0.094 0.000 0.983 111 K CA -0.968 55.159 56.287 -0.267 0.000 0.890 111 K CB 1.690 33.926 32.500 -0.441 0.000 1.090 111 K HN -0.068 nan 8.250 nan 0.000 0.445 112 K N 0.689 121.052 120.400 -0.061 0.000 2.440 112 K HA -0.277 4.044 4.320 0.001 0.000 0.196 112 K C -1.049 175.561 176.600 0.016 0.000 0.753 112 K CA 2.750 59.029 56.287 -0.013 0.000 1.072 112 K CB -1.285 31.201 32.500 -0.023 0.000 1.177 112 K HN 0.473 nan 8.250 nan 0.000 0.608 113 P HA -0.118 nan 4.420 nan 0.000 0.226 113 P C 0.159 177.494 177.300 0.059 0.000 1.153 113 P CA 1.498 64.616 63.100 0.029 0.000 0.777 113 P CB -0.058 31.652 31.700 0.017 0.000 0.794 114 R N -0.008 120.535 120.500 0.071 0.000 2.509 114 R HA 0.083 4.423 4.340 0.001 0.000 0.300 114 R C 1.712 178.140 176.300 0.212 0.000 0.985 114 R CA -0.079 56.094 56.100 0.122 0.000 1.092 114 R CB 0.078 30.443 30.300 0.109 0.000 1.237 114 R HN 0.255 nan 8.270 nan 0.000 0.546 115 E N 1.271 121.593 120.200 0.203 0.000 2.208 115 E HA -0.143 4.207 4.350 0.001 0.000 0.193 115 E C 1.593 178.392 176.600 0.332 0.000 0.988 115 E CA 0.816 57.380 56.400 0.273 0.000 0.828 115 E CB -0.140 29.676 29.700 0.193 0.000 0.763 115 E HN 0.353 nan 8.360 nan 0.000 0.478 116 L N 1.332 122.734 121.223 0.298 0.000 2.093 116 L HA -0.106 4.235 4.340 0.001 0.000 0.208 116 L C 2.504 179.656 176.870 0.470 0.000 1.085 116 L CA 1.685 56.747 54.840 0.369 0.000 0.755 116 L CB -0.761 41.556 42.059 0.429 0.000 0.904 116 L HN 0.125 nan 8.230 nan 0.000 0.435 117 T N -1.031 113.754 114.554 0.385 0.000 2.759 117 T HA -0.250 4.101 4.350 0.001 0.000 0.269 117 T C 1.484 176.442 174.700 0.430 0.000 1.042 117 T CA 1.323 63.609 62.100 0.310 0.000 1.140 117 T CB -0.330 68.600 68.868 0.103 0.000 0.864 117 T HN 0.527 nan 8.240 nan 0.000 0.455 118 W N 1.780 123.231 121.300 0.253 0.000 2.409 118 W HA -0.094 4.566 4.660 0.001 0.000 0.299 118 W C 1.788 178.419 176.519 0.187 0.000 1.203 118 W CA 0.463 57.949 57.345 0.235 0.000 1.298 118 W CB -0.582 29.007 29.460 0.215 0.000 1.127 118 W HN 0.065 nan 8.180 nan 0.000 0.528 119 V N 2.153 122.292 119.914 0.375 0.000 2.343 119 V HA -0.346 3.774 4.120 0.001 0.000 0.247 119 V C 2.824 178.963 176.094 0.076 0.000 1.051 119 V CA 2.641 65.055 62.300 0.191 0.000 1.036 119 V CB -1.280 30.664 31.823 0.201 0.000 0.654 119 V HN 0.336 nan 8.190 nan 0.000 0.451 120 S N 1.041 116.866 115.700 0.208 0.000 2.368 120 S HA -0.140 4.330 4.470 0.001 0.000 0.225 120 S C 2.153 176.784 174.600 0.051 0.000 1.030 120 S CA 1.516 59.852 58.200 0.226 0.000 0.999 120 S CB -1.167 62.359 63.200 0.543 0.000 0.844 120 S HN 0.545 nan 8.310 nan 0.000 0.459 121 G N 1.390 110.248 108.800 0.096 0.000 2.440 121 G HA2 -0.147 3.814 3.960 0.001 0.000 0.218 121 G HA3 -0.147 3.814 3.960 0.001 0.000 0.218 121 G C 1.452 176.172 174.900 -0.301 0.000 1.154 121 G CA 1.095 46.088 45.100 -0.180 0.000 0.767 121 G HN 0.494 nan 8.290 nan 0.000 0.552 122 V N 1.053 120.758 119.914 -0.347 0.000 2.358 122 V HA -0.141 3.980 4.120 0.001 0.000 0.246 122 V C 2.794 178.718 176.094 -0.283 0.000 1.047 122 V CA 1.546 63.637 62.300 -0.348 0.000 1.035 122 V CB -0.371 31.261 31.823 -0.319 0.000 0.658 122 V HN 0.402 nan 8.190 nan 0.000 0.452 123 I N -0.463 119.923 120.570 -0.307 0.000 2.208 123 I HA -0.291 3.880 4.170 0.001 0.000 0.245 123 I C 2.362 178.237 176.117 -0.403 0.000 1.097 123 I CA 1.623 62.663 61.300 -0.432 0.000 1.363 123 I CB -0.374 37.176 38.000 -0.749 0.000 1.051 123 I HN 0.251 nan 8.210 nan 0.000 0.413 124 L N 0.399 121.413 121.223 -0.347 0.000 2.043 124 L HA -0.268 4.073 4.340 0.001 0.000 0.212 124 L C 2.821 179.567 176.870 -0.208 0.000 1.075 124 L CA 1.510 56.186 54.840 -0.273 0.000 0.752 124 L CB -0.685 41.187 42.059 -0.311 0.000 0.891 124 L HN 0.289 nan 8.230 nan 0.000 0.432 125 A N -0.579 122.113 122.820 -0.214 0.000 1.877 125 A HA -0.145 4.175 4.320 0.001 0.000 0.216 125 A C 2.302 179.806 177.584 -0.134 0.000 1.186 125 A CA 1.748 53.685 52.037 -0.166 0.000 0.620 125 A CB -0.804 18.081 19.000 -0.191 0.000 0.822 125 A HN 0.195 nan 8.150 nan 0.000 0.443 126 V N 0.334 120.150 119.914 -0.163 0.000 2.343 126 V HA -0.287 3.834 4.120 0.001 0.000 0.247 126 V C 2.426 178.450 176.094 -0.118 0.000 1.051 126 V CA 2.035 64.252 62.300 -0.138 0.000 1.036 126 V CB -0.753 30.974 31.823 -0.160 0.000 0.654 126 V HN 0.567 nan 8.190 nan 0.000 0.451 127 I N 0.040 120.524 120.570 -0.142 0.000 2.099 127 I HA -0.293 3.878 4.170 0.001 0.000 0.239 127 I C 2.612 178.758 176.117 0.049 0.000 1.066 127 I CA 2.163 63.403 61.300 -0.099 0.000 1.324 127 I CB -0.839 37.096 38.000 -0.108 0.000 1.037 127 I HN 0.325 nan 8.210 nan 0.000 0.401 128 T N 0.535 115.146 114.554 0.095 0.000 2.635 128 T HA -0.196 4.154 4.350 0.001 0.000 0.267 128 T C 1.997 176.792 174.700 0.158 0.000 1.040 128 T CA 1.657 63.873 62.100 0.192 0.000 1.156 128 T CB -0.551 68.341 68.868 0.040 0.000 0.863 128 T HN 0.107 nan 8.240 nan 0.000 0.430 129 V N 1.573 121.512 119.914 0.042 0.000 2.324 129 V HA -0.217 3.903 4.120 0.001 0.000 0.250 129 V C 2.714 178.829 176.094 0.036 0.000 1.060 129 V CA 2.108 64.419 62.300 0.018 0.000 1.042 129 V CB -0.830 30.973 31.823 -0.033 0.000 0.650 129 V HN 0.495 nan 8.190 nan 0.000 0.450 130 S N -0.573 115.129 115.700 0.003 0.000 2.370 130 S HA -0.193 4.278 4.470 0.001 0.000 0.226 130 S C 1.746 176.360 174.600 0.024 0.000 1.033 130 S CA 1.700 59.873 58.200 -0.045 0.000 1.011 130 S CB -0.539 62.579 63.200 -0.137 0.000 0.852 130 S HN 0.528 nan 8.310 nan 0.000 0.457 131 F N 2.046 122.020 119.950 0.039 0.000 2.043 131 F HA -0.181 4.346 4.527 0.001 0.000 0.297 131 F C 2.797 178.742 175.800 0.242 0.000 1.118 131 F CA 1.346 59.428 58.000 0.137 0.000 1.202 131 F CB -1.124 37.914 39.000 0.063 0.000 0.965 131 F HN 0.320 nan 8.300 nan 0.000 0.482 132 G N -0.180 108.827 108.800 0.346 0.000 2.553 132 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 132 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 132 G C 1.744 176.741 174.900 0.162 0.000 1.195 132 G CA 1.466 46.691 45.100 0.208 0.000 0.779 132 G HN 0.265 nan 8.290 nan 0.000 0.577 133 V N 1.758 121.726 119.914 0.090 0.000 2.282 133 V HA -0.253 3.867 4.120 0.001 0.000 0.249 133 V C 3.390 179.591 176.094 0.179 0.000 1.057 133 V CA 2.802 65.150 62.300 0.081 0.000 1.032 133 V CB -1.191 30.645 31.823 0.021 0.000 0.645 133 V HN 0.727 nan 8.190 nan 0.000 0.447 134 T N -1.436 113.180 114.554 0.103 0.000 2.737 134 T HA -0.084 4.266 4.350 0.001 0.000 0.265 134 T C 2.011 176.784 174.700 0.122 0.000 1.038 134 T CA 1.503 63.649 62.100 0.077 0.000 1.144 134 T CB -1.013 67.840 68.868 -0.025 0.000 0.866 134 T HN 0.471 nan 8.240 nan 0.000 0.434 135 G N -0.151 108.600 108.800 -0.082 0.000 2.418 135 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 135 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 135 G C 1.373 176.281 174.900 0.014 0.000 1.158 135 G CA 0.760 45.605 45.100 -0.425 0.000 0.771 135 G HN 0.535 nan 8.290 nan 0.000 0.545 136 Y N 2.341 122.659 120.300 0.031 0.000 2.228 136 Y HA -0.235 4.316 4.550 0.001 0.000 0.285 136 Y C 2.884 178.848 175.900 0.107 0.000 1.178 136 Y CA 1.797 59.939 58.100 0.070 0.000 1.202 136 Y CB -0.006 38.505 38.460 0.085 0.000 0.974 136 Y HN 0.320 nan 8.280 nan 0.000 0.527 137 S N -1.763 114.081 115.700 0.240 0.000 2.539 137 S HA 0.097 4.567 4.470 0.001 0.000 0.221 137 S C 1.605 176.401 174.600 0.326 0.000 0.987 137 S CA -0.062 58.270 58.200 0.220 0.000 0.929 137 S CB -0.583 62.785 63.200 0.279 0.000 0.832 137 S HN 0.431 nan 8.310 nan 0.000 0.492 138 L N 1.099 122.457 121.223 0.225 0.000 2.131 138 L HA 0.069 4.410 4.340 0.001 0.000 0.210 138 L C -0.924 176.136 176.870 0.317 0.000 1.092 138 L CA 0.890 55.862 54.840 0.221 0.000 0.759 138 L CB -1.450 40.554 42.059 -0.092 0.000 0.903 138 L HN 0.281 nan 8.230 nan 0.000 0.435 139 P HA -0.213 nan 4.420 nan 0.000 0.226 139 P C 0.273 177.855 177.300 0.470 0.000 1.153 139 P CA 0.705 63.972 63.100 0.277 0.000 0.777 139 P CB -0.048 31.725 31.700 0.122 0.000 0.794 140 W N 1.099 122.502 121.300 0.172 0.000 5.538 140 W HA -0.180 4.481 4.660 0.001 0.000 0.377 140 W C -0.607 176.020 176.519 0.180 0.000 1.406 140 W CA 0.659 58.103 57.345 0.165 0.000 0.940 140 W CB -1.335 28.210 29.460 0.142 0.000 2.536 140 W HN 0.170 nan 8.180 nan 0.000 1.504 141 D N -0.129 120.399 120.400 0.213 0.000 2.478 141 D HA 0.105 4.745 4.640 0.001 0.000 0.269 141 D C 1.097 177.384 176.300 -0.023 0.000 1.232 141 D CA 0.260 54.340 54.000 0.133 0.000 1.059 141 D CB -0.013 40.935 40.800 0.247 0.000 1.104 141 D HN 0.043 nan 8.370 nan 0.000 0.566 142 Q N -0.556 119.254 119.800 0.017 0.000 2.061 142 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 142 Q C 1.806 177.948 176.000 0.237 0.000 0.984 142 Q CA 1.639 57.525 55.803 0.138 0.000 0.846 142 Q CB -0.649 28.147 28.738 0.097 0.000 0.902 142 Q HN 0.454 nan 8.270 nan 0.000 0.421 143 V N -0.255 119.722 119.914 0.106 0.000 2.220 143 V HA -0.242 3.878 4.120 0.001 0.000 0.246 143 V C 2.181 178.304 176.094 0.049 0.000 1.049 143 V CA 2.105 64.451 62.300 0.078 0.000 1.003 143 V CB -1.425 30.380 31.823 -0.031 0.000 0.634 143 V HN 0.621 nan 8.190 nan 0.000 0.444 144 G N -1.872 106.866 108.800 -0.102 0.000 2.418 144 G HA2 -0.342 3.618 3.960 0.001 0.000 0.217 144 G HA3 -0.342 3.618 3.960 0.001 0.000 0.217 144 G C 1.583 176.448 174.900 -0.059 0.000 1.158 144 G CA 1.219 46.253 45.100 -0.109 0.000 0.771 144 G HN 0.592 nan 8.290 nan 0.000 0.545 145 Y N -0.089 120.005 120.300 -0.343 0.000 2.181 145 Y HA -0.116 4.434 4.550 0.001 0.000 0.288 145 Y C 2.347 177.931 175.900 -0.527 0.000 1.146 145 Y CA 1.521 59.202 58.100 -0.698 0.000 1.164 145 Y CB -0.200 37.631 38.460 -1.048 0.000 0.982 145 Y HN 0.258 nan 8.280 nan 0.000 0.515 146 W N -0.262 120.990 121.300 -0.080 0.000 2.800 146 W HA 0.088 4.748 4.660 0.001 0.000 0.249 146 W C 2.401 178.877 176.519 -0.072 0.000 1.294 146 W CA 0.967 58.260 57.345 -0.088 0.000 1.402 146 W CB -0.250 29.225 29.460 0.026 0.000 1.126 146 W HN 0.162 nan 8.180 nan 0.000 0.652 147 A N -0.407 122.499 122.820 0.143 0.000 1.930 147 A HA -0.076 4.244 4.320 0.001 0.000 0.215 147 A C 1.942 179.566 177.584 0.067 0.000 1.176 147 A CA 1.541 53.680 52.037 0.170 0.000 0.632 147 A CB -0.843 18.372 19.000 0.358 0.000 0.819 147 A HN 0.051 nan 8.150 nan 0.000 0.445 148 V N 0.159 120.042 119.914 -0.051 0.000 2.307 148 V HA -0.241 3.879 4.120 0.001 0.000 0.245 148 V C 2.472 178.451 176.094 -0.192 0.000 1.045 148 V CA 2.339 64.571 62.300 -0.113 0.000 1.024 148 V CB -0.657 30.985 31.823 -0.302 0.000 0.651 148 V HN 0.589 nan 8.190 nan 0.000 0.449 149 K N -0.187 119.989 120.400 -0.374 0.000 2.147 149 K HA -0.124 4.196 4.320 0.001 0.000 0.205 149 K C 1.910 178.448 176.600 -0.103 0.000 1.049 149 K CA 1.457 57.528 56.287 -0.361 0.000 0.936 149 K CB -0.211 31.894 32.500 -0.659 0.000 0.722 149 K HN 0.478 nan 8.250 nan 0.000 0.446 150 I N 0.125 120.693 120.570 -0.004 0.000 2.162 150 I HA -0.236 3.934 4.170 0.001 0.000 0.238 150 I C 2.212 178.344 176.117 0.026 0.000 1.076 150 I CA 0.980 62.307 61.300 0.045 0.000 1.353 150 I CB -0.563 37.484 38.000 0.079 0.000 1.063 150 I HN 0.013 nan 8.210 nan 0.000 0.408 151 V N -0.505 119.428 119.914 0.031 0.000 2.392 151 V HA -0.251 3.870 4.120 0.001 0.000 0.249 151 V C 2.629 178.746 176.094 0.038 0.000 1.059 151 V CA 2.089 64.413 62.300 0.040 0.000 1.051 151 V CB -1.456 30.403 31.823 0.060 0.000 0.658 151 V HN 0.575 nan 8.190 nan 0.000 0.455 152 S N 1.548 117.264 115.700 0.027 0.000 2.440 152 S HA -0.046 4.424 4.470 0.001 0.000 0.238 152 S C 1.949 176.558 174.600 0.015 0.000 1.010 152 S CA 1.606 59.822 58.200 0.026 0.000 0.972 152 S CB -1.032 62.157 63.200 -0.018 0.000 0.774 152 S HN 0.884 nan 8.310 nan 0.000 0.501 153 G N 0.864 109.669 108.800 0.009 0.000 2.426 153 G HA2 0.017 3.978 3.960 0.001 0.000 0.214 153 G HA3 0.017 3.978 3.960 0.001 0.000 0.214 153 G C 1.383 176.293 174.900 0.016 0.000 1.156 153 G CA 0.589 45.696 45.100 0.012 0.000 0.802 153 G HN 0.454 nan 8.290 nan 0.000 0.534 154 V N 2.281 122.206 119.914 0.019 0.000 2.250 154 V HA -0.196 3.925 4.120 0.001 0.000 0.253 154 V C 0.399 176.502 176.094 0.014 0.000 1.065 154 V CA 2.472 64.782 62.300 0.016 0.000 1.039 154 V CB -1.402 30.431 31.823 0.016 0.000 0.647 154 V HN 0.310 nan 8.190 nan 0.000 0.446 155 P HA -0.134 nan 4.420 nan 0.000 0.223 155 P C 1.453 178.760 177.300 0.012 0.000 1.144 155 P CA 1.031 64.139 63.100 0.013 0.000 0.783 155 P CB 0.013 31.723 31.700 0.016 0.000 0.771 156 E N -0.041 120.167 120.200 0.013 0.000 2.130 156 E HA -0.211 4.139 4.350 0.001 0.000 0.196 156 E C 2.084 178.690 176.600 0.010 0.000 0.998 156 E CA 1.444 57.851 56.400 0.011 0.000 0.806 156 E CB -0.846 28.862 29.700 0.012 0.000 0.738 156 E HN 0.131 nan 8.360 nan 0.000 0.459 157 A N 0.628 123.453 122.820 0.009 0.000 1.927 157 A HA -0.180 4.141 4.320 0.001 0.000 0.220 157 A C 1.103 178.691 177.584 0.006 0.000 1.185 157 A CA 0.921 52.963 52.037 0.008 0.000 0.639 157 A CB -0.800 18.205 19.000 0.007 0.000 0.820 157 A HN 0.266 nan 8.150 nan 0.000 0.451 158 I N 0.750 121.324 120.570 0.006 0.000 2.741 158 I HA -0.025 4.146 4.170 0.001 0.000 0.288 158 I C -1.252 174.868 176.117 0.006 0.000 1.192 158 I CA -1.117 60.186 61.300 0.005 0.000 1.426 158 I CB 0.544 38.547 38.000 0.004 0.000 1.367 158 I HN 0.115 nan 8.210 nan 0.000 0.563 159 P HA -0.201 nan 4.420 nan 0.000 0.215 159 P C 1.376 178.679 177.300 0.005 0.000 1.163 159 P CA 1.288 64.391 63.100 0.005 0.000 0.894 159 P CB 0.263 31.965 31.700 0.004 0.000 0.791 160 V N -2.036 117.881 119.914 0.005 0.000 3.219 160 V HA -0.013 4.107 4.120 0.001 0.000 0.240 160 V C 1.970 178.068 176.094 0.006 0.000 1.222 160 V CA 0.965 63.268 62.300 0.005 0.000 1.181 160 V CB 0.233 32.059 31.823 0.005 0.000 0.941 160 V HN -0.081 nan 8.190 nan 0.000 0.471 161 V N -1.695 118.223 119.914 0.006 0.000 3.647 161 V HA 0.391 4.512 4.120 0.001 0.000 0.279 161 V C 2.091 178.189 176.094 0.008 0.000 1.314 161 V CA 1.139 63.443 62.300 0.006 0.000 1.125 161 V CB -0.533 31.294 31.823 0.005 0.000 0.907 161 V HN 0.312 nan 8.190 nan 0.000 0.434 162 G N 1.436 110.240 108.800 0.008 0.000 2.446 162 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 162 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 162 G C 1.438 176.345 174.900 0.011 0.000 1.168 162 G CA 1.652 46.757 45.100 0.009 0.000 0.771 162 G HN 0.438 nan 8.290 nan 0.000 0.551 163 V N 0.656 120.577 119.914 0.011 0.000 2.515 163 V HA -0.047 4.074 4.120 0.001 0.000 0.250 163 V C 2.693 178.796 176.094 0.014 0.000 1.058 163 V CA 1.198 63.506 62.300 0.012 0.000 1.064 163 V CB -0.305 31.524 31.823 0.011 0.000 0.675 163 V HN 0.347 nan 8.190 nan 0.000 0.461 164 L N -0.583 120.647 121.223 0.013 0.000 2.027 164 L HA -0.167 4.174 4.340 0.001 0.000 0.206 164 L C 2.365 179.245 176.870 0.017 0.000 1.074 164 L CA 1.881 56.729 54.840 0.014 0.000 0.745 164 L CB -0.189 41.876 42.059 0.011 0.000 0.898 164 L HN 0.252 nan 8.230 nan 0.000 0.433 165 I N -0.899 119.681 120.570 0.016 0.000 2.163 165 I HA -0.349 3.822 4.170 0.001 0.000 0.243 165 I C 2.618 178.751 176.117 0.027 0.000 1.085 165 I CA 1.403 62.714 61.300 0.018 0.000 1.347 165 I CB -0.275 37.733 38.000 0.013 0.000 1.044 165 I HN 0.202 nan 8.210 nan 0.000 0.408 166 S N 0.330 116.045 115.700 0.025 0.000 2.359 166 S HA -0.213 4.258 4.470 0.001 0.000 0.224 166 S C 1.601 176.222 174.600 0.035 0.000 1.035 166 S CA 1.660 59.879 58.200 0.031 0.000 1.018 166 S CB -0.330 62.884 63.200 0.023 0.000 0.876 166 S HN 0.430 nan 8.310 nan 0.000 0.448 167 D N 1.281 121.698 120.400 0.028 0.000 2.144 167 D HA -0.023 4.617 4.640 0.001 0.000 0.199 167 D C 1.883 178.205 176.300 0.037 0.000 0.984 167 D CA 0.667 54.684 54.000 0.028 0.000 0.834 167 D CB -0.370 40.442 40.800 0.020 0.000 0.955 167 D HN 0.295 nan 8.370 nan 0.000 0.465 168 L N 0.023 121.268 121.223 0.037 0.000 2.017 168 L HA -0.132 4.209 4.340 0.001 0.000 0.208 168 L C 2.442 179.351 176.870 0.066 0.000 1.073 168 L CA 0.767 55.633 54.840 0.043 0.000 0.745 168 L CB -0.312 41.767 42.059 0.032 0.000 0.894 168 L HN 0.049 nan 8.230 nan 0.000 0.432 169 L N -0.298 120.972 121.223 0.077 0.000 2.201 169 L HA -0.152 4.189 4.340 0.001 0.000 0.212 169 L C 2.546 179.534 176.870 0.196 0.000 1.105 169 L CA 1.142 56.060 54.840 0.130 0.000 0.775 169 L CB -0.324 41.806 42.059 0.119 0.000 0.913 169 L HN 0.388 nan 8.230 nan 0.000 0.440 170 R N -0.532 120.039 120.500 0.118 0.000 2.365 170 R HA 0.245 4.586 4.340 0.001 0.000 0.223 170 R C 1.164 177.497 176.300 0.054 0.000 0.899 170 R CA 0.640 56.788 56.100 0.081 0.000 1.059 170 R CB 0.369 30.686 30.300 0.029 0.000 1.086 170 R HN 0.079 nan 8.270 nan 0.000 0.522 171 G N -0.129 108.706 108.800 0.058 0.000 2.143 171 G HA2 -0.096 3.864 3.960 0.001 0.000 0.248 171 G HA3 -0.096 3.864 3.960 0.001 0.000 0.248 171 G C 0.287 175.202 174.900 0.026 0.000 0.991 171 G CA 0.071 45.196 45.100 0.042 0.000 0.689 171 G HN 0.979 nan 8.290 nan 0.000 0.522 172 G N -2.121 106.693 108.800 0.023 0.000 2.351 172 G HA2 0.533 4.494 3.960 0.001 0.000 0.279 172 G HA3 0.533 4.494 3.960 0.001 0.000 0.279 172 G C 0.685 175.593 174.900 0.014 0.000 1.297 172 G CA 0.452 45.562 45.100 0.016 0.000 0.886 172 G HN 1.091 nan 8.290 nan 0.000 0.493 173 S N -0.469 115.238 115.700 0.011 0.000 2.515 173 S HA 0.359 4.830 4.470 0.001 0.000 0.231 173 S C 1.005 175.608 174.600 0.004 0.000 0.987 173 S CA 1.241 59.446 58.200 0.009 0.000 0.936 173 S CB -0.356 62.850 63.200 0.009 0.000 0.766 173 S HN 1.802 nan 8.310 nan 0.000 0.528 174 S N -0.469 115.232 115.700 0.001 0.000 2.588 174 S HA 0.568 5.038 4.470 0.001 0.000 0.269 174 S C -0.746 173.845 174.600 -0.015 0.000 1.157 174 S CA -1.041 57.151 58.200 -0.013 0.000 0.824 174 S CB 0.946 64.145 63.200 -0.003 0.000 1.126 174 S HN -0.078 nan 8.310 nan 0.000 0.464 175 V N 1.614 121.495 119.914 -0.055 0.000 2.740 175 V HA 0.641 4.761 4.120 0.001 0.000 0.303 175 V C 1.223 177.375 176.094 0.097 0.000 1.054 175 V CA 1.362 63.635 62.300 -0.045 0.000 1.106 175 V CB 0.351 32.024 31.823 -0.250 0.000 0.957 175 V HN 1.457 nan 8.190 nan 0.000 0.486 176 G N 2.711 111.617 108.800 0.177 0.000 2.364 176 G HA2 0.302 4.263 3.960 0.001 0.000 0.286 176 G HA3 0.302 4.263 3.960 0.001 0.000 0.286 176 G C -0.032 174.893 174.900 0.040 0.000 1.241 176 G CA 0.289 45.509 45.100 0.200 0.000 0.887 176 G HN 0.442 nan 8.290 nan 0.000 0.484 177 Q N 0.040 119.808 119.800 -0.053 0.000 2.077 177 Q HA -0.028 4.313 4.340 0.001 0.000 0.206 177 Q C 2.734 178.660 176.000 -0.123 0.000 0.989 177 Q CA 3.657 59.360 55.803 -0.167 0.000 0.853 177 Q CB -0.848 27.811 28.738 -0.130 0.000 0.907 177 Q HN 1.045 nan 8.270 nan 0.000 0.418 178 A N -0.778 122.012 122.820 -0.050 0.000 1.986 178 A HA -0.231 4.089 4.320 0.001 0.000 0.220 178 A C 2.266 179.852 177.584 0.004 0.000 1.171 178 A CA 2.141 54.170 52.037 -0.015 0.000 0.640 178 A CB -1.067 17.935 19.000 0.004 0.000 0.811 178 A HN 0.559 nan 8.150 nan 0.000 0.451 179 T N -0.105 114.438 114.554 -0.018 0.000 2.737 179 T HA -0.109 4.241 4.350 0.001 0.000 0.265 179 T C 1.834 176.496 174.700 -0.063 0.000 1.038 179 T CA 1.380 63.456 62.100 -0.041 0.000 1.144 179 T CB -0.396 68.425 68.868 -0.078 0.000 0.866 179 T HN 0.310 nan 8.240 nan 0.000 0.434 180 L N 1.350 122.475 121.223 -0.164 0.000 2.042 180 L HA -0.100 4.240 4.340 0.001 0.000 0.210 180 L C 2.465 179.370 176.870 0.059 0.000 1.076 180 L CA 1.897 56.633 54.840 -0.173 0.000 0.749 180 L CB -1.400 40.281 42.059 -0.630 0.000 0.893 180 L HN 0.204 nan 8.230 nan 0.000 0.432 181 T N -0.301 114.265 114.554 0.020 0.000 2.622 181 T HA -0.227 4.123 4.350 0.001 0.000 0.266 181 T C 1.991 176.813 174.700 0.203 0.000 1.047 181 T CA 1.917 64.081 62.100 0.107 0.000 1.159 181 T CB -0.235 68.657 68.868 0.040 0.000 0.863 181 T HN 0.357 nan 8.240 nan 0.000 0.422 182 R N -0.331 120.283 120.500 0.189 0.000 2.083 182 R HA -0.100 4.241 4.340 0.001 0.000 0.237 182 R C 2.410 178.896 176.300 0.310 0.000 1.137 182 R CA 1.531 57.765 56.100 0.223 0.000 0.951 182 R CB -0.505 29.924 30.300 0.216 0.000 0.851 182 R HN 0.391 nan 8.270 nan 0.000 0.434 183 Y N -0.610 119.774 120.300 0.140 0.000 2.207 183 Y HA -0.273 4.277 4.550 0.001 0.000 0.287 183 Y C 2.188 178.225 175.900 0.227 0.000 1.156 183 Y CA 1.086 59.287 58.100 0.168 0.000 1.182 183 Y CB -0.677 37.893 38.460 0.185 0.000 0.979 183 Y HN 0.124 nan 8.280 nan 0.000 0.521 184 Y N -0.473 120.000 120.300 0.288 0.000 2.200 184 Y HA -0.209 4.341 4.550 0.001 0.000 0.290 184 Y C 2.814 178.856 175.900 0.237 0.000 1.137 184 Y CA 1.501 59.755 58.100 0.255 0.000 1.163 184 Y CB -0.707 37.899 38.460 0.243 0.000 0.988 184 Y HN 0.071 nan 8.280 nan 0.000 0.518 185 S N -0.189 115.604 115.700 0.155 0.000 2.356 185 S HA -0.206 4.264 4.470 0.001 0.000 0.223 185 S C 2.326 176.982 174.600 0.094 0.000 1.032 185 S CA 1.344 59.597 58.200 0.088 0.000 1.005 185 S CB -0.876 62.387 63.200 0.106 0.000 0.867 185 S HN 0.618 nan 8.310 nan 0.000 0.449 186 A N 0.517 123.383 122.820 0.076 0.000 1.873 186 A HA -0.219 4.101 4.320 0.001 0.000 0.218 186 A C 2.029 179.578 177.584 -0.059 0.000 1.193 186 A CA 2.414 54.447 52.037 -0.007 0.000 0.629 186 A CB -1.451 17.499 19.000 -0.082 0.000 0.826 186 A HN 0.809 nan 8.150 nan 0.000 0.447 187 H N -0.498 118.517 119.070 -0.091 0.000 2.395 187 H HA -0.041 4.516 4.556 0.001 0.000 0.299 187 H C 2.165 177.494 175.328 0.001 0.000 1.070 187 H CA 2.309 58.325 56.048 -0.053 0.000 1.356 187 H CB 0.094 29.902 29.762 0.078 0.000 1.401 187 H HN 0.572 nan 8.280 nan 0.000 0.524 188 T N -3.713 110.801 114.554 -0.066 0.000 2.990 188 T HA 0.057 4.407 4.350 0.001 0.000 0.250 188 T C 1.426 176.139 174.700 0.022 0.000 1.041 188 T CA 0.053 62.089 62.100 -0.107 0.000 1.010 188 T CB -0.103 68.565 68.868 -0.334 0.000 1.003 188 T HN 0.237 nan 8.240 nan 0.000 0.499 189 F N 0.991 120.908 119.950 -0.055 0.000 2.539 189 F HA 0.391 4.919 4.527 0.001 0.000 0.277 189 F C 2.073 177.980 175.800 0.179 0.000 0.925 189 F CA 0.028 58.088 58.000 0.101 0.000 1.193 189 F CB 0.006 39.072 39.000 0.109 0.000 1.128 189 F HN -0.132 nan 8.300 nan 0.000 0.740 190 V N 1.553 121.629 119.914 0.270 0.000 2.237 190 V HA -0.310 3.811 4.120 0.001 0.000 0.245 190 V C 2.302 178.392 176.094 -0.006 0.000 1.046 190 V CA 2.301 64.696 62.300 0.158 0.000 1.007 190 V CB -0.833 31.057 31.823 0.111 0.000 0.638 190 V HN 0.344 nan 8.190 nan 0.000 0.445 191 L N -0.290 120.806 121.223 -0.211 0.000 2.083 191 L HA -0.108 4.233 4.340 0.001 0.000 0.209 191 L C -0.028 176.737 176.870 -0.176 0.000 1.083 191 L CA 1.598 56.145 54.840 -0.487 0.000 0.752 191 L CB -1.815 39.455 42.059 -1.315 0.000 0.899 191 L HN 0.373 nan 8.230 nan 0.000 0.433 192 P HA -0.172 nan 4.420 nan 0.000 0.217 192 P C 1.091 178.369 177.300 -0.036 0.000 1.150 192 P CA 1.407 64.646 63.100 0.231 0.000 0.832 192 P CB -0.049 31.683 31.700 0.053 0.000 0.787 193 W N -0.591 120.675 121.300 -0.057 0.000 2.379 193 W HA -0.040 4.621 4.660 0.001 0.000 0.307 193 W C 2.315 178.819 176.519 -0.024 0.000 1.200 193 W CA 0.463 57.756 57.345 -0.088 0.000 1.297 193 W CB -1.094 28.231 29.460 -0.224 0.000 1.140 193 W HN -0.169 nan 8.180 nan 0.000 0.507 194 L N -0.180 121.171 121.223 0.214 0.000 2.012 194 L HA -0.271 4.069 4.340 0.001 0.000 0.210 194 L C 2.331 179.326 176.870 0.208 0.000 1.073 194 L CA 1.396 56.357 54.840 0.202 0.000 0.748 194 L CB -0.862 41.274 42.059 0.129 0.000 0.891 194 L HN 0.053 nan 8.230 nan 0.000 0.431 195 I N -0.577 120.062 120.570 0.114 0.000 2.394 195 I HA -0.279 3.891 4.170 0.001 0.000 0.251 195 I C 2.584 178.650 176.117 -0.085 0.000 1.136 195 I CA 1.103 62.412 61.300 0.015 0.000 1.425 195 I CB -0.003 37.989 38.000 -0.014 0.000 1.079 195 I HN 0.226 nan 8.210 nan 0.000 0.425 196 A N -0.210 122.584 122.820 -0.043 0.000 1.930 196 A HA -0.141 4.179 4.320 0.001 0.000 0.217 196 A C 2.300 179.855 177.584 -0.050 0.000 1.175 196 A CA 1.609 53.598 52.037 -0.079 0.000 0.627 196 A CB -0.853 18.107 19.000 -0.067 0.000 0.815 196 A HN 0.302 nan 8.150 nan 0.000 0.443 197 V N -1.350 118.566 119.914 0.003 0.000 2.307 197 V HA -0.216 3.904 4.120 0.001 0.000 0.245 197 V C 2.287 178.261 176.094 -0.200 0.000 1.045 197 V CA 2.034 64.275 62.300 -0.099 0.000 1.024 197 V CB -0.854 30.874 31.823 -0.159 0.000 0.651 197 V HN 0.595 nan 8.190 nan 0.000 0.449 198 F N -1.182 118.727 119.950 -0.069 0.000 2.259 198 F HA -0.079 4.448 4.527 0.001 0.000 0.298 198 F C 2.391 178.104 175.800 -0.145 0.000 1.088 198 F CA 1.289 59.242 58.000 -0.077 0.000 1.358 198 F CB -0.358 38.572 39.000 -0.117 0.000 1.040 198 F HN 0.051 nan 8.300 nan 0.000 0.505 199 M N -0.568 118.927 119.600 -0.176 0.000 2.175 199 M HA -0.202 4.278 4.480 0.001 0.000 0.264 199 M C 2.351 178.239 176.300 -0.686 0.000 1.063 199 M CA 1.229 56.157 55.300 -0.619 0.000 1.119 199 M CB -0.379 31.793 32.600 -0.713 0.000 1.377 199 M HN 0.217 nan 8.290 nan 0.000 0.415 200 L N -0.472 120.581 121.223 -0.283 0.000 2.046 200 L HA -0.241 4.100 4.340 0.001 0.000 0.208 200 L C 2.375 179.232 176.870 -0.022 0.000 1.077 200 L CA 1.872 56.643 54.840 -0.115 0.000 0.747 200 L CB -0.532 41.507 42.059 -0.034 0.000 0.896 200 L HN 0.219 nan 8.230 nan 0.000 0.432 201 F N 0.412 120.288 119.950 -0.123 0.000 2.031 201 F HA -0.304 4.223 4.527 0.001 0.000 0.295 201 F C 2.599 178.419 175.800 0.035 0.000 1.133 201 F CA 2.128 60.102 58.000 -0.042 0.000 1.188 201 F CB -0.565 38.400 39.000 -0.060 0.000 0.974 201 F HN 0.204 nan 8.300 nan 0.000 0.473 202 H N -0.349 118.817 119.070 0.159 0.000 2.272 202 H HA -0.289 4.268 4.556 0.001 0.000 0.289 202 H C 2.091 177.488 175.328 0.115 0.000 1.100 202 H CA 3.057 59.163 56.048 0.098 0.000 1.209 202 H CB -0.633 29.117 29.762 -0.021 0.000 1.348 202 H HN 0.278 nan 8.280 nan 0.000 0.481 203 F N -0.394 119.613 119.950 0.095 0.000 2.186 203 F HA -0.080 4.447 4.527 0.001 0.000 0.299 203 F C 2.581 178.335 175.800 -0.075 0.000 1.090 203 F CA 0.638 58.639 58.000 0.002 0.000 1.307 203 F CB -1.078 37.937 39.000 0.025 0.000 1.019 203 F HN 0.185 nan 8.300 nan 0.000 0.489 204 L N -0.975 120.278 121.223 0.050 0.000 2.017 204 L HA -0.242 4.098 4.340 0.001 0.000 0.208 204 L C 2.597 179.378 176.870 -0.149 0.000 1.073 204 L CA 1.032 55.833 54.840 -0.066 0.000 0.745 204 L CB -0.489 41.493 42.059 -0.129 0.000 0.894 204 L HN 0.090 nan 8.230 nan 0.000 0.432 205 M N -0.251 119.167 119.600 -0.304 0.000 2.073 205 M HA -0.243 4.237 4.480 0.001 0.000 0.258 205 M C 2.364 178.598 176.300 -0.110 0.000 1.070 205 M CA 1.952 57.091 55.300 -0.268 0.000 1.103 205 M CB -1.063 31.307 32.600 -0.384 0.000 1.321 205 M HN 0.172 nan 8.290 nan 0.000 0.405 206 I N -0.562 119.967 120.570 -0.068 0.000 2.118 206 I HA -0.365 3.805 4.170 0.001 0.000 0.241 206 I C 2.686 178.802 176.117 -0.002 0.000 1.070 206 I CA 1.704 62.998 61.300 -0.010 0.000 1.327 206 I CB -0.565 37.454 38.000 0.031 0.000 1.034 206 I HN 0.301 nan 8.210 nan 0.000 0.405 207 R N 1.194 121.694 120.500 -0.001 0.000 2.105 207 R HA -0.237 4.104 4.340 0.001 0.000 0.239 207 R C 2.294 178.587 176.300 -0.013 0.000 1.135 207 R CA 1.781 57.878 56.100 -0.006 0.000 0.967 207 R CB -0.157 30.141 30.300 -0.002 0.000 0.861 207 R HN 0.266 nan 8.270 nan 0.000 0.442 208 K N 0.003 120.385 120.400 -0.030 0.000 2.025 208 K HA -0.150 4.170 4.320 0.001 0.000 0.207 208 K C 1.604 178.196 176.600 -0.013 0.000 1.049 208 K CA 1.734 58.004 56.287 -0.029 0.000 0.933 208 K CB 0.144 32.610 32.500 -0.056 0.000 0.714 208 K HN 0.301 nan 8.250 nan 0.000 0.438 209 Q N -0.157 119.637 119.800 -0.010 0.000 2.356 209 Q HA 0.168 4.508 4.340 0.001 0.000 0.205 209 Q C 0.490 176.503 176.000 0.022 0.000 0.901 209 Q CA 0.188 55.995 55.803 0.006 0.000 0.938 209 Q CB 0.973 29.716 28.738 0.008 0.000 1.081 209 Q HN 0.491 nan 8.270 nan 0.000 0.517 210 G N 1.974 110.788 108.800 0.023 0.000 2.877 210 G HA2 -0.284 3.677 3.960 0.001 0.000 0.279 210 G HA3 -0.284 3.677 3.960 0.001 0.000 0.279 210 G C -0.384 174.553 174.900 0.062 0.000 1.431 210 G CA -0.463 44.660 45.100 0.038 0.000 0.883 210 G HN 0.219 nan 8.290 nan 0.000 0.547 211 I N 0.957 121.573 120.570 0.078 0.000 2.938 211 I HA 0.439 4.609 4.170 0.001 0.000 0.285 211 I C 1.648 177.854 176.117 0.148 0.000 1.182 211 I CA 0.759 62.137 61.300 0.129 0.000 1.388 211 I CB 1.074 39.138 38.000 0.106 0.000 1.390 211 I HN 1.252 nan 8.210 nan 0.000 0.600 212 S N 4.215 120.034 115.700 0.198 0.000 2.617 212 S HA 0.621 5.091 4.470 0.001 0.000 0.259 212 S C 0.349 175.082 174.600 0.221 0.000 1.301 212 S CA -0.317 57.978 58.200 0.159 0.000 0.984 212 S CB 0.506 63.777 63.200 0.118 0.000 0.954 212 S HN 0.922 nan 8.310 nan 0.000 0.572 213 G N 0.121 108.955 108.800 0.057 0.000 2.588 213 G HA2 0.555 4.516 3.960 0.001 0.000 0.281 213 G HA3 0.555 4.516 3.960 0.001 0.000 0.281 213 G C -2.726 171.866 174.900 -0.514 0.000 1.236 213 G CA -1.680 43.343 45.100 -0.128 0.000 0.969 213 G HN 0.663 nan 8.290 nan 0.000 0.504 214 P HA 0.306 nan 4.420 nan 0.000 0.278 214 P C -0.281 176.830 177.300 -0.315 0.000 1.238 214 P CA -0.256 62.287 63.100 -0.928 0.000 0.794 214 P CB 1.251 32.587 31.700 -0.606 0.000 0.955 215 L N 0.000 121.137 121.223 -0.143 0.000 2.949 215 L HA 0.000 4.340 4.340 0.001 0.000 0.249 215 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 215 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502